Issue 13, 2021

Ab initio molecular dynamics of hydrogen on tungsten surfaces

Abstract

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics. We have calculated the dissociation probability for molecules with energies below 300 meV and analyzed the dynamics of the adsorption process. Our results show that the fate of each trajectory is determined at distances relatively far from the surface, at roughly 2–2.5 Å. This distance varies slightly with the initial kinetic energy of the molecule. Part of our simulations include van der Waals dispersion effects in the interaction between molecule and surface. We present a comparison between these results and other theoretical and experimental results previously published. The inclusion of the van der Waals term provokes an increase in the far-distance attraction that is compensated by a stronger repulsion at short distances. The combination of both effects appreciably decreases the value of the dissociation probability. The successful comparison of our results with experimental information confirms that the methodology employed can be considered as a rich and accurate instrument to study the dissociation of hydrogen on surfaces.

Graphical abstract: Ab initio molecular dynamics of hydrogen on tungsten surfaces

Article information

Article type
Paper
Submitted
15 okt 2020
Accepted
02 dec 2020
First published
21 dec 2020
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2021,23, 7919-7925

Ab initio molecular dynamics of hydrogen on tungsten surfaces

A. Rodríguez-Fernández, L. Bonnet, P. Larrégaray and R. D. Muiño, Phys. Chem. Chem. Phys., 2021, 23, 7919 DOI: 10.1039/D0CP05423B

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